1-isocyanato-2,4-dimethoxybenzene

• ChemBase ID: 148705
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: COc1ccc(c(c1)OC)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3
• InChIKey: WRAZHLRMDRTLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-isocyanato-2,4-dimethoxybenzene
• Synonyms: 2,4-Dimethoxyphenyl isocyanate; 异氰酸 2,4-二甲氧基苯酯; 2,4-二甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 84370-87-6
• EC Number: 282-747-4
• MDL Number: MFCD00002005
• Beilstein Number: 1106649
• PubChem SID: 24855164; 162242880
• PubChem CID: 601637

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5674589
• LogD (pH = 7.4): 1.5674589
• Log P: 1.5674589
• Molar Refractivity: 48.0564 cm^3
• Polarizability: 17.7084 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 °C(lit.); 31-32°C
• Boiling Point: 139-141°C/11mm; 140 °C/11 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5475

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3NCO

DETAILS

Sigma Aldrich - 251887

Packaging
1, 5 g in glass bottle